MMsINC Database Search


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MMsINC code: MMs02389390

Type: Neutral
Formula: C₁₂H₁₂N₅S+

SMILES:

S(C)c1ccc(Nc2ncnc3[nH+]c[nH]c23)cc1

InChI:

InChI=1/C12H11N5S/c1-18-9-4-2-8(3-5-9)17-12-10-11(14-6-13-10)15-7-16-12/h2-7H,1H3,(H2,13,14,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8405 kcal/mol

Physical Properties
Molecular Weight: 258.329 g/mol	logS: -4.40053	SlogP: 2.2375	Reactive groups: 0

Topological Properties
Globularity: 0.0119881	Sterimol/B1: 2.46978	Sterimol/B2: 3.26563	Sterimol/B3: 3.53959
Sterimol/B4: 5.30422	Sterimol/L: 16.0703

Surface and Volume Properties
Accessible surface: 480.658	Positive charged surface: 320.499	Negative charged surface: 160.159	Volume: 240.75
Hydrophobic surface: 258.69	Hydrophilic surface: 221.968

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02389391
NCID-ZINC04522738